N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine

C13H18BrF2NO2 — CID 112620536

IUPACN-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OCC(F)F
InChIInChI=1S/C13H18BrF2NO2/c1-9-5-11(14)6-10(7-17-3-4-18-2)13(9)19-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3
InChIKeyZOVQFFCSKXKHCW-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.14
Rot. Bonds8

About N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine (PubChem CID 112620536) has the molecular formula C13H18BrF2NO2 and a molecular weight of 338.19 g/mol. Its IUPAC name is N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
PubChem CID112620536
Molecular FormulaC13H18BrF2NO2
Molecular Weight338.19 g/mol
Exact Mass337.05
IUPAC NameN-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OCC(F)F
InChIInChI=1S/C13H18BrF2NO2/c1-9-5-11(14)6-10(7-17-3-4-18-2)13(9)19-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3
InChIKeyZOVQFFCSKXKHCW-UHFFFAOYSA-N
XLogP3.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine (CID 112620536) is N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)cc(C)c1OCC(F)F.
What is the InChIKey of N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is ZOVQFFCSKXKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO2/c1-9-5-11(14)6-10(7-17-3-4-18-2)13(9)19-8-12(15)16/h5-6,12,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 338.19 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 112620536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).